2-(azepan-1-yl)-5-(4-methylphenyl)sulfonylpyrimidin-4-amine

C17H22N4O2S — CID 53490639

IUPAC2-(azepan-1-yl)-5-(4-methylphenyl)sulfonylpyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)c2cnc(N3CCCCCC3)nc2N)cc1
InChIInChI=1S/C17H22N4O2S/c1-13-6-8-14(9-7-13)24(22,23)15-12-19-17(20-16(15)18)21-10-4-2-3-5-11-21/h6-9,12H,2-5,10-11H2,1H3,(H2,18,19,20)
InChIKeyVTCLPCBZJFUIPN-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.58
Rot. Bonds3

About 2-(azepan-1-yl)-5-(4-methylphenyl)sulfonylpyrimidin-4-amine

2-(azepan-1-yl)-5-(4-methylphenyl)sulfonylpyrimidin-4-amine (PubChem CID 53490639) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-(4-methylphenyl)sulfonylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(azepan-1-yl)-5-(4-methylphenyl)sulfonylpyrimidin-4-amine
PubChem CID53490639
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name2-(azepan-1-yl)-5-(4-methylphenyl)sulfonylpyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)c2cnc(N3CCCCCC3)nc2N)cc1
InChIInChI=1S/C17H22N4O2S/c1-13-6-8-14(9-7-13)24(22,23)15-12-19-17(20-16(15)18)21-10-4-2-3-5-11-21/h6-9,12H,2-5,10-11H2,1H3,(H2,18,19,20)
InChIKeyVTCLPCBZJFUIPN-UHFFFAOYSA-N
XLogP2.58
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-Tosyliminopyrimidine
CID 403569
3-(2-Methoxypyrimidin-5-yl)-5-(4-methylsulfonylphenyl)pyridin-2-amine
CID 53311217
5-[2-Amino-5-(4-methylsulfonylphenyl)-3-pyridyl]pyrimidin-2-amine
CID 53311397
5-(tert-Butylsulfonyl)-2-(4-chlorophenyl)pyrimidin-4-amine
CID 546665
5-(tert-Butylsulfonyl)-2-(3-methylphenyl)pyrimidin-4-amine
CID 603738
5-methyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335916
2-Phenyl-5-(phenylsulfonyl)-4-piperidinopyrimidine
CID 1487970
5-(benzenesulfonyl)-N,N-dimethyl-2-phenylpyrimidin-4-amine
CID 1487974
5-(Benzenesulfonyl)-4-(4-methylpiperazin-1-yl)-2-phenylpyrimidine
CID 1487975
N~2~,N~2~-dimethyl-5-(phenylsulfonyl)-2,4-pyrimidinediamine
CID 1488188
N,N-diethyl-5-[(4-methylphenyl)sulfonyl]-2-phenyl-4-pyrimidinamine
CID 1488911
2-Phenyl-5-(phenylsulfonyl)-4-(1-pyrrolidinyl)pyrimidine
CID 1484763

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-5-(4-methylphenyl)sulfonylpyrimidin-4-amine?
The IUPAC name of 2-(azepan-1-yl)-5-(4-methylphenyl)sulfonylpyrimidin-4-amine (CID 53490639) is 2-(azepan-1-yl)-5-(4-methylphenyl)sulfonylpyrimidin-4-amine.
What is the SMILES notation for 2-(azepan-1-yl)-5-(4-methylphenyl)sulfonylpyrimidin-4-amine?
The canonical SMILES for 2-(azepan-1-yl)-5-(4-methylphenyl)sulfonylpyrimidin-4-amine is Cc1ccc(S(=O)(=O)c2cnc(N3CCCCCC3)nc2N)cc1.
What is the InChIKey of 2-(azepan-1-yl)-5-(4-methylphenyl)sulfonylpyrimidin-4-amine?
The InChIKey is VTCLPCBZJFUIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-13-6-8-14(9-7-13)24(22,23)15-12-19-17(20-16(15)18)21-10-4-2-3-5-11-21/h6-9,12H,2-5,10-11H2,1H3,(H2,18,19,20).
What are the key properties of 2-(azepan-1-yl)-5-(4-methylphenyl)sulfonylpyrimidin-4-amine?
2-(azepan-1-yl)-5-(4-methylphenyl)sulfonylpyrimidin-4-amine has a molecular weight of 346.46 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-5-(4-methylphenyl)sulfonylpyrimidin-4-amine is sourced from PubChem (CID 53490639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).